2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde

C21H21NO6S — CID 88826309

IUPAC2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde
SMILESCOc1ccc(-c2nc(C(S)C=O)oc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H21NO6S/c1-24-14-7-5-12(9-16(14)26-3)19-20(28-21(22-19)18(29)11-23)13-6-8-15(25-2)17(10-13)27-4/h5-11,18,29H,1-4H3
InChIKeyQKWZAXHNQFOREQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.21
Rot. Bonds8

About 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde

2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde (PubChem CID 88826309) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde
PubChem CID88826309
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde
SMILESCOc1ccc(-c2nc(C(S)C=O)oc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H21NO6S/c1-24-14-7-5-12(9-16(14)26-3)19-20(28-21(22-19)18(29)11-23)13-6-8-15(25-2)17(10-13)27-4/h5-11,18,29H,1-4H3
InChIKeyQKWZAXHNQFOREQ-UHFFFAOYSA-N
XLogP4.21
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde?
The IUPAC name of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde (CID 88826309) is 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde?
The canonical SMILES for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde is COc1ccc(-c2nc(C(S)C=O)oc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde?
The InChIKey is QKWZAXHNQFOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-24-14-7-5-12(9-16(14)26-3)19-20(28-21(22-19)18(29)11-23)13-6-8-15(25-2)17(10-13)27-4/h5-11,18,29H,1-4H3.
What are the key properties of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde?
2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde has a molecular weight of 415.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetaldehyde is sourced from PubChem (CID 88826309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).